[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate

C23H34N2O9 — CID 164901996

IUPAC[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](C=O)N(C)C(=O)OCc1ccc(NC(=O)CCO[C@@H]2O[C@H](C)C(O)[C@H](O)C2O)cc1
InChIInChI=1S/C23H34N2O9/c1-13(2)17(11-26)25(4)23(31)33-12-15-5-7-16(8-6-15)24-18(27)9-10-32-22-21(30)20(29)19(28)14(3)34-22/h5-8,11,13-14,17,19-22,28-30H,9-10,12H2,1-4H3,(H,24,27)/t14-,17-,19?,20+,21?,22-/m1/s1
InChIKeyAPYNGNFAZUSTGS-VSNWPCOYSA-N
MW482.53 g/mol
LogP0.65
Rot. Bonds10

About [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate

[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 164901996) has the molecular formula C23H34N2O9 and a molecular weight of 482.53 g/mol. Its IUPAC name is [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID164901996
Molecular FormulaC23H34N2O9
Molecular Weight482.53 g/mol
Exact Mass482.23
IUPAC Name[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](C=O)N(C)C(=O)OCc1ccc(NC(=O)CCO[C@@H]2O[C@H](C)C(O)[C@H](O)C2O)cc1
InChIInChI=1S/C23H34N2O9/c1-13(2)17(11-26)25(4)23(31)33-12-15-5-7-16(8-6-15)24-18(27)9-10-32-22-21(30)20(29)19(28)14(3)34-22/h5-8,11,13-14,17,19-22,28-30H,9-10,12H2,1-4H3,(H,24,27)/t14-,17-,19?,20+,21?,22-/m1/s1
InChIKeyAPYNGNFAZUSTGS-VSNWPCOYSA-N
XLogP0.65
TPSA154.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
CID 164901991
[4-(4-methylpentanoylamino)phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 143795462
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide
CID 118017065
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
(2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 122605067
cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate
CID 157093627
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
6-oxo-6-[2-[(2S)-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-N,N-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanamide
CID 134250495
[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate
CID 142369611
[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate
CID 144997484
(3S,6R)-2-methyl-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 153067799

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate (CID 164901996) is [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](C=O)N(C)C(=O)OCc1ccc(NC(=O)CCO[C@@H]2O[C@H](C)C(O)[C@H](O)C2O)cc1.
What is the InChIKey of [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is APYNGNFAZUSTGS-VSNWPCOYSA-N. The full InChI is InChI=1S/C23H34N2O9/c1-13(2)17(11-26)25(4)23(31)33-12-15-5-7-16(8-6-15)24-18(27)9-10-32-22-21(30)20(29)19(28)14(3)34-22/h5-8,11,13-14,17,19-22,28-30H,9-10,12H2,1-4H3,(H,24,27)/t14-,17-,19?,20+,21?,22-/m1/s1.
What are the key properties of [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 482.53 g/mol, XLogP of 0.65, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 164901996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).